Overview
- Editors:
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Kunal Roy
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Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India
- Focuses on computational modeling of the ecotoxicity of chemicals
- Features practical advice for conducting QSAR research
- Presents methods, protocols, case studies, and more
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Table of contents (32 protocols)
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Introduction
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- Antonio Juan GarcÃa-Fernández
Pages 3-25
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- Rahul Balasaheb Aher, Kabiruddin Khan, Kunal Roy
Pages 27-53
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- Antonio Juan GarcÃa-Fernández, Silvia EspÃn, Pilar Gómez-RamÃrez, Emma MartÃnez-López, Isabel Navas
Pages 77-94
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Methods and Protocols
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- Pravin Ambure, M. Natália Dias Soeiro Cordeiro
Pages 97-109
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- Giuseppina Gini, Francesco Zanoli
Pages 111-149
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- Renata P. C. Barros, Natália F. Sousa, Luciana Scotti, Marcus T. Scotti
Pages 151-175
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- Riccardo Concu, M. Natália Dias Soeiro Cordeiro
Pages 177-194
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- Ana S. Moura, M. Natália D. S. Cordeiro
Pages 195-213
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- Anna Rita Tondo, Michele Montaruli, Giuseppe Felice Mangiatordi, Orazio Nicolotti
Pages 235-269
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- Fredrik Svensson, Ulf Norinder
Pages 271-287
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- Gulcin Tugcu, Serli Önlü, Ahmet Aydin, Melek Türker Saçan
Pages 289-304
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- Roberta Pedrazzani, Pietro Baroni, Donatella Feretti, Giovanna Mazzoleni, Nathalie Steimberg, Chiara Urani et al.
Pages 305-327
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Case Studies and Literature Reports
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Front Matter
Pages 329-329
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- David J. Ebbrell, Mark T. D. Cronin, Claire M. Ellison, James W. Firman, Judith C. Madden
Pages 331-356
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- Kabiruddin Khan, Hans Sanderson, Kunal Roy
Pages 357-386
About this book
This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere.
Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.
Editors and Affiliations
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Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India
Kunal Roy
About the editor
Dr. Kunal Roy is a Professor in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013). The fields of his research interest are Quantitative Structure-Activity Relationship (QSAR) and Chemometric Modelingwith application in Drug Design and Ecotoxicological Modeling. Dr. Roy has published about 300 research articles in refereed journals (current SCOPUS h index 40; SCOPUS Author ID 56962764800). He has also coauthored two QSAR related books (Academic Press and Springer), edited five QSAR books (Springer, Academic Press and IGI Global) and published twelve book chapters. Dr. Roy is a Co-Editor-in-Chief of Molecular Diversity (Springer Nature) and Editor-in-Chief of International Journal of Quantitative Structure-Property Relationships (IGI Global). He also serves in different capacities in the Editorial Boards of several International Journals.
